chemaxon.marvin.alignment

Class DihedralRotator

java.lang.Object

chemaxon.marvin.alignment.DihedralRotator

public class DihedralRotator
extends Object

Rotates a dihedral in a 3D molecule

Author:

Adrian Kalaszi

Constructor Summary

Constructors

Constructor and Description
DihedralRotator(Molecule m) creates a rotator object

Method Summary

Methods

Modifier and Type	Method and Description
Molecule	rotateBy(double angle, int a1, int a2, int a3, int a4) Rotates the selected dihedral by the defined angle
Molecule	rotateTo(double angle, int a1, int a2, int a3, int a4) Sets the dihedral defined by the atoms a1-a4 to the angle

Methods inherited from class java.lang.Object

clone, equals, finalize, getClass, hashCode, notify, notifyAll, toString, wait, wait, wait

Constructor Detail

DihedralRotator

public DihedralRotator(Molecule m)

creates a rotator object

Parameters:

m - for this molecule

Method Detail

rotateTo

public Molecule rotateTo(double angle,
                int a1,
                int a2,
                int a3,
                int a4)

Sets the dihedral defined by the atoms a1-a4 to the angle

Parameters:

angle - in radian

a1 - atom index in the molecule starting from 0

a2 - atom index in the molecule starting from 0

a3 - atom index in the molecule starting from 0

a4 - atom index in the molecule starting from 0

Returns:

the molecule having the requested dihedral setted.

rotateBy

public Molecule rotateBy(double angle,
                int a1,
                int a2,
                int a3,
                int a4)

Rotates the selected dihedral by the defined angle

Parameters:

angle - in radian

a1 - atom index in the molecule starting from 0

a2 - atom index in the molecule starting from 0

a3 - atom index in the molecule starting from 0

a4 - atom index in the molecule starting from 0

Returns:

the molecule having the requested dihedral setted.